{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 664845
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(nc(c(o1)C)CN(C(c1nccs1)C)C)c1cocc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C15H17N3O2S/c1-10(15-16-5-7-21-15)18(3)8-13-11(2)20-14(17-13)12-4-6-19-9-12/h4-7,9-10H,8H2,1-3H3
• InChIKey: MGXPCMJEWBNVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7866554
• LogD (pH = 7.4): 2.3144364
• Log P: 2.3277795
• 摩尔折射率: 91.1945 cm^3
• 极化性: 31.498045 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.47
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5